PC-Compounds ::= { { id { id cid 71301369 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, element { cu, s, s, s, s, na, na, na, na, n, n, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value 2 }, { aid 2, value -1 }, { aid 3, value -1 }, { aid 4, value -1 }, { aid 5, value -1 }, { aid 6, value 1 }, { aid 7, value 1 }, { aid 8, value 1 }, { aid 9, value 1 }, { aid 10, value -1 }, { aid 11, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 22, 22, 23, 24, 24, 25, 26, 27, 28, 29, 30, 30, 31, 32, 32, 33, 34, 34, 35, 36, 36, 37, 37, 38, 38, 39, 40, 40, 42, 42, 43, 44, 44, 45, 45, 46, 46, 47, 48, 48 }, aid2 { 10, 11, 35, 41, 43, 49, 18, 19, 20, 21, 18, 26, 19, 28, 20, 27, 21, 29, 26, 27, 28, 29, 22, 23, 24, 25, 23, 34, 35, 25, 36, 37, 30, 31, 32, 33, 31, 42, 43, 33, 44, 45, 38, 50, 39, 40, 51, 41, 52, 39, 53, 54, 41, 55, 46, 56, 47, 48, 57, 49, 58, 47, 59, 60, 49, 61 }, order { complex, complex, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, double, single, double, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, double, single, double, single, single, single, single, single, single, double, single, double, double, single, double, single, single, single, single, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 65334, 10, -4 }, { 86165, 10, -4 }, { 76093, 10, -4 }, { 2866, 10, -3 }, { 119734, 10, -4 }, { 2, 10, 0 }, { 91165, 10, -4 }, { 128269, 10, -4 }, { 71316, 10, -4 }, { 65334, 10, -4 }, { 65334, 10, -4 }, { 48005, 10, -4 }, { 82154, 10, -4 }, { 4877, 10, -3 }, { 82154, 10, -4 }, { 53866, 10, -4 }, { 76802, 10, -4 }, { 57225, 10, -4 }, { 73443, 10, -4 }, { 57225, 10, -4 }, { 73443, 10, -4 }, { 60492, 10, -4 }, { 7094, 10, -3 }, { 60492, 10, -4 }, { 70431, 10, -4 }, { 45757, 10, -4 }, { 45757, 10, -4 }, { 84911, 10, -4 }, { 84911, 10, -4 }, { 37047, 10, -4 }, { 37047, 10, -4 }, { 92602, 10, -4 }, { 92857, 10, -4 }, { 55268, 10, -4 }, { 76165, 10, -4 }, { 55743, 10, -4 }, { 75621, 10, -4 }, { 60492, 10, -4 }, { 7094, 10, -3 }, { 60934, 10, -4 }, { 70872, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 101523, 10, -4 }, { 102033, 10, -4 }, { 20274, 10, -4 }, { 20274, 10, -4 }, { 110699, 10, -4 }, { 110954, 10, -4 }, { 49068, 10, -4 }, { 49545, 10, -4 }, { 81819, 10, -4 }, { 57392, 10, -4 }, { 7404, 10, -3 }, { 57972, 10, -4 }, { 2866, 10, -3 }, { 101372, 10, -4 }, { 102184, 10, -4 }, { 14904, 10, -4 }, { 14904, 10, -4 }, { 115991, 10, -4 } }, y { { -8216, 10, -4 }, { -43768, 10, -4 }, { 44031, 10, -4 }, { 11468, 10, -4 }, { 1227, 10, -4 }, { 16468, 10, -4 }, { -52428, 10, -4 }, { -3983, 10, -4 }, { 52817, 10, -4 }, { -19684, 10, -4 }, { 3252, 10, -4 }, { -24271, 10, -4 }, { -24781, 10, -4 }, { 9113, 10, -4 }, { 9368, 10, -4 }, { -8216, 10, -4 }, { -8216, 10, -4 }, { -27793, 10, -4 }, { -27793, 10, -4 }, { 11361, 10, -4 }, { 11361, 10, -4 }, { -34719, 10, -4 }, { -34719, 10, -4 }, { 18542, 10, -4 }, { 18287, 10, -4 }, { -16325, 10, -4 }, { -107, 10, -4 }, { -16325, 10, -4 }, { -107, 10, -4 }, { -13058, 10, -4 }, { -3374, 10, -4 }, { -13568, 10, -4 }, { -3119, 10, -4 }, { -43768, 10, -4 }, { -43768, 10, -4 }, { 27277, 10, -4 }, { 26767, 10, -4 }, { -52817, 10, -4 }, { -52817, 10, -4 }, { 35757, 10, -4 }, { 35502, 10, -4 }, { -17901, 10, -4 }, { 1468, 10, -4 }, { -19013, 10, -4 }, { 1884, 10, -4 }, { -13058, 10, -4 }, { -3374, 10, -4 }, { -14009, 10, -4 }, { -3561, 10, -4 }, { -43768, 10, -4 }, { 27436, 10, -4 }, { 26608, 10, -4 }, { -58186, 10, -4 }, { -58186, 10, -4 }, { 41204, 10, -4 }, { -24101, 10, -4 }, { -25211, 10, -4 }, { 8082, 10, -4 }, { -16158, 10, -4 }, { -274, 10, -4 }, { -17239, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 22, 22, 23, 24, 24, 25, 30, 30, 31, 32, 32, 33, 34, 35, 36, 37, 38, 40, 42, 43, 44, 45, 46, 48 }, aid2 { 18, 19, 20, 21, 18, 26, 19, 28, 20, 27, 21, 29, 26, 27, 28, 29, 22, 23, 24, 25, 23, 34, 35, 25, 36, 37, 31, 42, 43, 33, 44, 45, 38, 39, 40, 41, 39, 41, 46, 47, 48, 49, 47, 49 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 141, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371C07FC030700000040000000000000000000162C408003060 C180000000005881F400001C04000000000C00815A0031B1D2081000A002226264008280292100 200998382044988820E2C09991842008608002C8C8271080800E90000080001400002000010000 280000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "copper;tetrasodium;2,11,20,29,37,39-hexaza-38,40-diazanida nonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37 ),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene -5,17,25,33-tetrathiolate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "copper;tetrasodium;2,11,20,29,37,39-hexaza-38,40-diazanida nonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37 ),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene -5,17,25,33-tetrathiolate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "copper;tetrasodium;2,11,20,29,37,39-hexaza-38,40-diazanida nonacyclo[28.6.1.13,10.112,19.121,28.04, 9.013,18.022,27.031,36]tetraconta-1(37) ,2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene- 5,17,25,33-tetrathiolate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "copper;tetrasodium;2,11,20,29,37,39-hexaza-38,40-diazanida nonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37 ),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene -5,17,25,33-tetrathiolate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "copper;tetrasodium;2,11,20,29,37,39-hexaza-38,40-diazanida nonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37 ),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene -5,17,25,33-tetrathiolate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "cupric;tetrasodium;2,11,20,29,37,39-hexaza-38,40-diazanida nonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37 ),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene -5,17,25,33-tetrathiolate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C32H16N8S4.Cu.4Na/c41-13-7-9-15-19(11-13)29-33-25 (15)37-31-23-17(3-1-5-21(23)43)27(39-31)35-28-18-4-2-6-22(44)24(18)32(40-28)38 -26-16-10-8-14(42)12-20(16)30(34-26)36-29;;;;;/h1-12H,(H4-2,33,34,35,36,37,38, 39,40,41,42,43,44);;;;;/q-2;+2;4*+1/p-4" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "AZIGSRMPPNXOIS-UHFFFAOYSA-J" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "790.895451" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C32H12CuN8Na4S4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "792.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC2=C(C(=C1)[S-])C3=NC4=NC(=NC5=C6C=C(C=CC6=C([N-]5)N=C 7C8=C(C=CC=C8[S-])C(=N7)N=C2[N-]3)[S-])C9=C4C=CC(=C9)[S-].[Na+].[Na+].[Na+].[N a+].[Cu+2]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC2=C(C(=C1)[S-])C3=NC4=NC(=NC5=C6C=C(C=CC6=C([N-]5)N=C 7C8=C(C=CC=C8[S-])C(=N7)N=C2[N-]3)[S-])C9=C4C=CC(=C9)[S-].[Na+].[Na+].[Na+].[N a+].[Cu+2]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 802, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "790.895451" } }, count { heavy-atom 49, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 6, tautomers 1 } } }